GENERAL INFO

Title: 000062007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -727.308537036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3927 -0.4845 0.0008 1.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3090 -89.6261 -87.2254 -3.4225 -0.0101 -0.0125

JOB |

Energies

Energy Value Units
SCF Done: -727.308541055 Eh
Zero-point correction 0.216358 Eh
Thermal correction to Energy 0.230079 Eh
Thermal correction to Enthalpy 0.231023 Eh
Thermal correction to Gibbs Free Energy 0.174314 Eh
Sum of electronic and zero-point Energies -727.092183 Eh
Sum of electronic and thermal Energies -727.078462 Eh
Sum of electronic and thermal Enthalpies -727.077518 Eh
Sum of electronic and thermal Free Energies -727.134227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3849 0.5068 0.0007 1.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8374 -89.4568 -87.2255 -3.6349 0.0118 0.0142

Report data Creative Commons License
This HTML file Creative Commons License